cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid

C9H14O4 — CID 11008624

IUPACcis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyBOVPVRGRPPYECC-RQJHMYQMSA-N
MW186.21 g/mol
LogP1.05
Rot. Bonds2

About cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid

cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 11008624) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID11008624
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namecis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyBOVPVRGRPPYECC-RQJHMYQMSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid (CID 11008624) is cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid is COC(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is BOVPVRGRPPYECC-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 11008624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).